Methyl 1,4-benzodioxan-2-carboxylate - ≥95% , CAS No.3663-79-4

CAS: 3663-79-4 Cat. No.: M184053 Peso molecular: 194.2

GRADE & PURITY ≥95%

Synonyms

Methyl (2RS)-1,4-Benzodioxane-2-carboxylate | 1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro-, methyl ester | STK182756 | DTXSID50389175 | 1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro-, methyl ester | MFCD00297092 | AKOS000301547 | FT-0678666 | SCHEMBL74

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Methyl (2RS)-1, 4-Benzodioxane-2-carboxylate | 1, 4-Benzodioxin-2-carboxylicacid, 2, 3-dihydro-, methyl ester | STK182756 | DTXSID50389175 | 1, 4-Benzodioxin-2-carboxylic acid, 2, 3-dihydro-, methyl ester | MFCD00297092 | AKOS000301547 | FT-0678666 | SCHEMBL74

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488194300
• Sonrisas canónicas: COC(=O)C1COC2=CC=CC=C2O1
• IUPAC Name: methyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• InChIKey: SNLAAGHHNZECPE-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-12-10(11)9-6-13-7-4-2-3-5-8(7)14-9/h2-5,9H,6H2,1H3
• Isómeros SMILES: COC(=O)C1COC2=CC=CC=C2O1
• Peso molecular: 194.2
• Reaxy-Rn: 197646
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=197646&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzenoids Methyl esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Para-dioxin - Benzenoid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 194.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 216.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1